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PUBCHEM-ZINC05441003

 MMsINC code: MMs03269798
Type: Neutral
Formula: C20H27N5O3S
SMILES:   s1c(C)c(nc1NC(=O)CN(C(=O)c1cccnc1)CCCN1CCOCC1)C
InChI:   InChI=1/C20H27N5O3S/c1-15-16(2)29-20(22-15)23-18(26)14-25(19(27)17-5-3-6-21-13-17)8-4-7-24-9-11-28-12-10-24/h3,5-6,13H,4,7-12,14H2,1-2H3,(H,22,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.534 g/mol  logS: -2.6526  SlogP: 1.95814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532383  Sterimol/B1: 2.25801  Sterimol/B2: 2.55273  Sterimol/B3: 5.99363
  Sterimol/B4: 9.76055  Sterimol/L: 19.062 
 
 Surface and Volume Properties
  Accessible surface: 713.15  Positive charged surface: 524.474  Negative charged surface: 188.676  Volume: 394.875
  Hydrophobic surface: 605.205  Hydrophilic surface: 107.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03269799
PUBCHEM-ZINC05441003